1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

C21H24Cl2N4O3S — CID 11547541

IUPAC1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C21H24Cl2N4O3S/c1-21(2,3)15-11-12(19(29)27-9-7-16(28)24-8-10-27)18(31-15)26-20(30)25-14-6-4-5-13(22)17(14)23/h4-6,11H,7-10H2,1-3H3,(H,24,28)(H2,25,26,30)
InChIKeyKYVQQNOHFDBOMV-UHFFFAOYSA-N
MW483.42 g/mol
LogP4.96
Rot. Bonds3

About 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 11547541) has the molecular formula C21H24Cl2N4O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID11547541
Molecular FormulaC21H24Cl2N4O3S
Molecular Weight483.42 g/mol
Exact Mass482.09
IUPAC Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C21H24Cl2N4O3S/c1-21(2,3)15-11-12(19(29)27-9-7-16(28)24-8-10-27)18(31-15)26-20(30)25-14-6-4-5-13(22)17(14)23/h4-6,11H,7-10H2,1-3H3,(H,24,28)(H2,25,26,30)
InChIKeyKYVQQNOHFDBOMV-UHFFFAOYSA-N
XLogP4.96
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea (CID 11547541) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is KYVQQNOHFDBOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3S/c1-21(2,3)15-11-12(19(29)27-9-7-16(28)24-8-10-27)18(31-15)26-20(30)25-14-6-4-5-13(22)17(14)23/h4-6,11H,7-10H2,1-3H3,(H,24,28)(H2,25,26,30).
What are the key properties of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea?
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 483.42 g/mol, XLogP of 4.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 11547541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).